GNPS Library Spectrum CCMSLIB00000845031

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00000845031
Compound NameNCGC00385669-01!(E)-3-(acetyloxymethyl)-5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)pent-2-enoic acid
PIJadhav/Dorrestein
Data Collectorlfnothias
Pubmedn/a
CAS Numbern/a
Original Submittermwang87
Most Recent Revisormwang87
Library QualityGold Spectrum
SmilesCC(=O)OC\C(CCC1C(C=O)=CC(O)C2C(C)(C)CCCC12C)=C\C(O)=O
InChIInChI=1S/C22H32O6/c1-14(24)28-13-15(10-19(26)27)6-7-17-16(12-23)11-18(25)20-21(2,3)8-5-9-22(17,20)4/h10-12,17-18,20,25H,5-9,13H2,1-4H3,(H,26,27)/b15-10+
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE:accession:CCMSLIB00000845031
Precursor M/Z410.254
Exact Mass392.22
Charge1
AdductM+NH4
Ion SourceLC-ESI
InstrumentMaxis II HD Q-TOF Bruker
Ion Modepositive
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Library MembershipGNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
SPLASH Keynull-null-null-null
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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1Comment
NCGC00385669-01
(E)-3-(acetyloxymethyl)-5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)pent-2-enoic acid
Jadhav/DorresteinM+NH4lfnothias410.254mwang87n/a2017-01-30 15:16:07.0

Spectrum ID Ratings